(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium

C20H28N5O2+ — CID 7137117

IUPAC(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium
SMILESCCCC[NH+](CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C20H27N5O2/c1-4-6-12-24(5-2)14-16-21-18-17(19(26)22-20(27)23(18)3)25(16)13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H,22,26,27)/p+1
InChIKeyNTJOJVGTMSKQJU-UHFFFAOYSA-O
MW370.48 g/mol
LogP0.68
Rot. Bonds8

About (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium

(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium (PubChem CID 7137117) has the molecular formula C20H28N5O2+ and a molecular weight of 370.48 g/mol. Its IUPAC name is (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium.

Molecular Properties

Compound Name(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium
PubChem CID7137117
Molecular FormulaC20H28N5O2+
Molecular Weight370.48 g/mol
Exact Mass370.22
IUPAC Name(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium
SMILESCCCC[NH+](CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C20H27N5O2/c1-4-6-12-24(5-2)14-16-21-18-17(19(26)22-20(27)23(18)3)25(16)13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H,22,26,27)/p+1
InChIKeyNTJOJVGTMSKQJU-UHFFFAOYSA-O
XLogP0.68
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium
CID 7137255
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66485201
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium?
The IUPAC name of (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium (CID 7137117) is (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium.
What is the SMILES notation for (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium?
The canonical SMILES for (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium is CCCC[NH+](CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium?
The InChIKey is NTJOJVGTMSKQJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N5O2/c1-4-6-12-24(5-2)14-16-21-18-17(19(26)22-20(27)23(18)3)25(16)13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H,22,26,27)/p+1.
What are the key properties of (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium?
(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium has a molecular weight of 370.48 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium is sourced from PubChem (CID 7137117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).